FMO DATABASE

FMODB ID: G8GV1

Calculation Name: 1UHF-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1UHF

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NZM3

Base Structure: SolutionNMR

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	69
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-348253.370249
FMO2-HF: Nuclear repulsion	322988.816866
FMO2-HF: Total energy	-25264.553383
FMO2-MP2: Total energy	-25339.454674

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:GLY)

Summations of interaction energy for fragment #1(A:1:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-101.745	-99.743	0.028	-1.186	-0.843	-0.009

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.848 / q_NPA : 0.913

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	SER	0	-0.020	-0.031	3.152	-14.149	-12.147	0.028	-1.186	-0.843	-0.009
4	A	4	GLY	0	0.011	0.028	5.858	4.571	4.571	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.028	-0.011	9.004	0.416	0.416	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.037	0.012	11.786	0.845	0.845	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.001	-0.009	14.441	-0.702	-0.702	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.002	0.016	17.180	0.687	0.687	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.839	-0.906	19.567	-14.210	-14.210	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.879	-0.938	19.146	-16.062	-16.062	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.053	-0.034	23.104	0.249	0.249	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.052	-0.017	26.738	0.033	0.033	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.021	0.024	29.337	0.200	0.200	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.062	-0.041	32.890	0.040	0.040	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.001	-0.007	35.246	0.265	0.265	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.052	-0.017	37.477	-0.174	-0.174	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.086	-0.058	37.783	0.341	0.341	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.006	-0.013	39.273	-0.067	-0.067	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.025	-0.023	39.534	0.202	0.202	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.023	-0.029	42.334	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.906	-0.946	43.221	-7.059	-7.059	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.039	-0.027	40.670	-0.186	-0.186	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.013	0.002	38.438	-0.201	-0.201	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.808	-0.897	37.288	-8.567	-8.567	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.031	0.005	31.310	0.120	0.120	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.040	-0.016	35.837	0.048	0.048	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.019	0.007	33.993	-0.233	-0.233	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.007	-0.003	35.628	0.313	0.313	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.974	-0.990	35.036	-9.154	-9.154	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.038	0.009	32.419	0.029	0.029	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.971	-0.981	30.750	-10.600	-10.600	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.900	-0.970	23.888	-13.539	-13.539	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.037	-0.005	27.416	-0.040	-0.040	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.011	0.003	20.798	-0.164	-0.164	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.016	-0.011	24.902	0.395	0.395	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.034	-0.016	23.269	-0.558	-0.558	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.019	-0.010	25.052	-0.216	-0.216	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.859	0.907	24.688	12.856	12.856	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.894	-0.937	30.248	-9.666	-9.666	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.031	-0.012	33.738	0.306	0.306	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.946	-0.970	33.785	-8.609	-8.609	0.000	0.000	0.000	0.000
42	A	42	TRP	0	-0.003	0.009	35.202	-0.077	-0.077	0.000	0.000	0.000	0.000
43	A	43	TRP	0	-0.039	-0.028	29.248	-0.273	-0.273	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.022	0.014	29.778	0.338	0.338	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.012	-0.005	28.359	-0.479	-0.479	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.003	-0.013	26.100	0.379	0.379	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.015	0.013	27.337	-0.290	-0.290	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.033	-0.014	26.073	0.394	0.394	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.907	-0.951	25.747	-12.453	-12.453	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.871	0.940	28.185	10.055	10.055	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.007	-0.009	29.294	-0.348	-0.348	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.025	0.020	31.335	0.361	0.361	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.026	0.003	32.765	-0.338	-0.338	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.043	0.026	30.032	0.097	0.097	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.022	0.027	35.147	-0.136	-0.136	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.010	-0.028	32.779	-0.060	-0.060	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.017	-0.016	33.801	-0.258	-0.258	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.016	-0.014	35.723	0.240	0.240	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.005	0.013	30.550	-0.081	-0.081	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.930	0.978	29.402	10.545	10.545	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.033	0.022	24.949	-0.148	-0.148	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.897	0.955	22.042	13.998	13.998	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.939	-0.961	22.614	-13.838	-13.838	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.044	-0.034	20.750	0.424	0.424	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.020	0.008	21.294	-0.366	-0.366	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.013	-0.017	18.016	-0.487	-0.487	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.014	-0.005	16.992	0.287	0.287	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.068	-0.043	16.061	-1.814	-1.814	0.000	0.000	0.000	0.000
69	A	69	GLY	-1	-0.929	-0.947	17.153	-15.184	-15.184	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:GLY)